Ontology highlight
ABSTRACT:
SUBMITTER: Hou S
PROVIDER: S-EPMC6643469 | biostudies-literature | 2018 Dec
REPOSITORIES: biostudies-literature
Hou Shilin S Qureshi Ali Hamza AH Wei Zhengxing Z
ACS omega 20181212 12
Atomic charges were investigated as functions of detectable atomic and molecular constants at equilibrium structures. It was found based upon the variation idea that atomic charges in highly ionic molecules can be expressed as a function of molecular dipole moments, polarizabilities of free cations, and polarizabilities of free neutral atoms of the corresponding anions. The function can be given in the form of classical Rittner's relationship (<i>J. Chem. Phys</i>. <b>1951</b>, <i>19</i>, 1030). ...[more]